3,5-diamino-2-ethoxybenzoic acid

C9H12N2O3 — CID 69167951

IUPAC3,5-diamino-2-ethoxybenzoic acid
SMILESCCOc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-14-8-6(9(12)13)3-5(10)4-7(8)11/h3-4H,2,10-11H2,1H3,(H,12,13)
InChIKeyZORVXXXJQLUODU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.95
Rot. Bonds3

About 3,5-diamino-2-ethoxybenzoic acid

3,5-diamino-2-ethoxybenzoic acid (PubChem CID 69167951) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3,5-diamino-2-ethoxybenzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-ethoxybenzoic acid
PubChem CID69167951
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3,5-diamino-2-ethoxybenzoic acid
SMILESCCOc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-2-14-8-6(9(12)13)3-5(10)4-7(8)11/h3-4H,2,10-11H2,1H3,(H,12,13)
InChIKeyZORVXXXJQLUODU-UHFFFAOYSA-N
XLogP0.95
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3,5-diamino-2-ethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815
2,3,5-triaminobenzoic acid
CID 18407375
5-amino-6-chloro-2-ethoxypyridine-3-carboxylic acid
CID 58503948
3-amino-5-ethylsulfonyl-2-methoxybenzoic acid
CID 141307254
2-amino-4-bromo-5-ethoxy-3-hydroxybenzoic acid
CID 10683830
5-amino-2-(2-ethoxy-2-oxoethoxy)-3-nitrobenzoic acid
CID 139653226
4-amino-3-ethoxy-2-ethoxycarbonyloxybenzoic acid
CID 139745061
4-(4,6-dicarboxy-2-ethoxynaphthalen-1-yl)-3-ethoxynaphthalene-1,7-dicarboxylic acid
CID 102048418
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
CID 107197581
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-ethoxybenzoic acid?
The IUPAC name of 3,5-diamino-2-ethoxybenzoic acid (CID 69167951) is 3,5-diamino-2-ethoxybenzoic acid.
What is the SMILES notation for 3,5-diamino-2-ethoxybenzoic acid?
The canonical SMILES for 3,5-diamino-2-ethoxybenzoic acid is CCOc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-ethoxybenzoic acid?
The InChIKey is ZORVXXXJQLUODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-14-8-6(9(12)13)3-5(10)4-7(8)11/h3-4H,2,10-11H2,1H3,(H,12,13).
What are the key properties of 3,5-diamino-2-ethoxybenzoic acid?
3,5-diamino-2-ethoxybenzoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-ethoxybenzoic acid is sourced from PubChem (CID 69167951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).